# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ff2ff095-37b6-4686-a046-65e31a92b51a/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for KCaNb2O6F / Imma (74) / materials id 682067](https://mdr.nims.go.jp/datasets/352ff264-55ff-49e0-aa41-ba4ee2e84b40)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell K Ca Nb O F   1.0     7.4052511399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5667773699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6738761400000008 K Ca Nb O F   4   4   8  24   4Direct   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.8041489700000000  0.0632430400000000  0.1222318200000000   0.5000000000000000  0.7500000000000000  0.4411314900000000   0.1958510300000000  0.0632430400000000  0.1222318200000000   0.3041489700000000  0.9367569600000000  0.6222318200000000   0.3041489700000000  0.0632430400000000  0.3777681800000000   0.0000000000000000  0.7500000000000000  0.6823236900000000   0.0000000000000000  0.2500000000000000  0.3176763100000000   0.6958510300000000  0.9367569600000000  0.6222318200000000   0.6958510300000000  0.0632430400000000  0.3777681800000000   0.8041489700000000  0.9367569600000000  0.8777681800000000   0.5000000000000000  0.2500000000000000  0.5588685099999999   0.1958510300000000  0.9367569600000000  0.8777681800000000   0.3041489700000000  0.5632430399999999  0.6222318200000000   0.0000000000000000  0.2500000000000000  0.9411314900000000   0.6958510300000000  0.5632430399999999  0.6222318200000000   0.8041489700000000  0.4367569600000000  0.1222318200000000   0.8041489700000000  0.5632430399999999  0.8777681800000000   0.5000000000000000  0.2500000000000000  0.1823236900000000   0.5000000000000000  0.7500000000000000  0.8176763100000000   0.1958510300000000  0.4367569600000000  0.1222318200000000   0.1958510300000000  0.5632430399999999  0.8777681800000000   0.3041489700000000  0.4367569600000000  0.3777681800000000   0.0000000000000000  0.7500000000000000  0.0588685100000000   0.6958510300000000  0.4367569600000000  0.3777681800000000   0.0000000000000000  0.2500000000000000  0.5942299000000000   0.0000000000000000  0.7500000000000000  0.4057701000000000   0.5000000000000000  0.7500000000000000  0.0942299000000000   0.5000000000000000  0.2500000000000000  0.9057701000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000